MMsINC Database Search


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MMsINC code: MMs02822967

Type: Neutral
Formula: C₁₁H₁₇N₂O₂+

SMILES:

O(C(=O)C)c1cccnc1C[N+](C)(C)C

InChI:

InChI=1/C11H17N2O2/c1-9(14)15-11-6-5-7-12-10(11)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6903 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -0.37425	SlogP: 1.4795	Reactive groups: 0

Topological Properties
Globularity: 0.196416	Sterimol/B1: 1.969	Sterimol/B2: 3.30326	Sterimol/B3: 3.66993
Sterimol/B4: 8.63121	Sterimol/L: 9.62401

Surface and Volume Properties
Accessible surface: 415.552	Positive charged surface: 323.634	Negative charged surface: 91.9175	Volume: 213.125
Hydrophobic surface: 321.355	Hydrophilic surface: 94.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.